First Principles Calculations of Auger Recombination and Impact Ionization Rates in Semiconductors

2003 ◽  
Vol 2 (2-4) ◽  
pp. 197-202 ◽  
Author(s):  
S. Picozzi ◽  
R. Asahi ◽  
A.J. Freeman
Keyword(s):  
First Principles ◽  
Auger Recombination ◽  
Impact Ionization ◽  
First Principles Calculations ◽  
Ionization Rates

A formalism for the indirect Auger effect. I

1976 ◽  
Vol 347 (1651) ◽  
pp. 547-564 ◽  
Keyword(s):  
Room Temperature ◽  
Auger Recombination ◽  
Impact Ionization ◽  
Energy Gap ◽  
Electron Collision ◽  
Recombination Coefficient ◽  
Recombination Rates ◽  
Zinc Blende ◽  
Auger Effect ◽  
Ionization Rates

A general formalism has been developed for the calculation of band-band Auger recombination and impact ionization rates in diamond and zinc blende type structures. The energy gap involved in the transition must be of order 1eV or greater, at room temperature, for direct gaps but is arbi­trary for indirect gaps. A recombination coefficient of 28.1 x 10 -32 cm 6 s -1 for GaP (hole-hole-electron collision) has been obtained in reasonable agreement with experiment. The formalism gives better theoretical values for Ge and Si than so far available. This has tended to reduce the recombination rates expected theoretically.

scholarly journals First-principles calculations of indirect Auger recombination in nitride semiconductors

2015 ◽  
Vol 92 (3) ◽  
Author(s):  
Emmanouil Kioupakis ◽  
Daniel Steiauf ◽  
Patrick Rinke ◽  
Kris T. Delaney ◽  
Chris G. Van de Walle
Keyword(s):  
First Principles ◽  
Auger Recombination ◽  
First Principles Calculations ◽  
Nitride Semiconductors

Impact Ionization and Auger Recombination in Semiconductors: Implementation Within the Flapw Code

2001 ◽  
Vol 677 ◽  
Author(s):  
S. Picozzi ◽  
A. Continenza ◽  
R. Asahi ◽  
W. Mannstadt ◽  
C. B. Geller ◽  
...  
Keyword(s):  
Brillouin Zone ◽  
Density Functional ◽  
Auger Recombination ◽  
Impact Ionization ◽  
Momentum Conservation ◽  
Recombination Rates ◽  
Screened Exchange ◽  
Energy And Momentum ◽  
Final Impact ◽  
Ionization Rates

ABSTRACTWe present a method to calculate impact ionization and Auger recombination rates within density functional theory and a screened-exchange approach and implement it in the all- electron FLAPW method. We investigate the dependence of the overlap matrix elements as a function of the states involved along the main symmetry lines of the Brillouin zone. Our results for the final impact ionization rates along the main symmetry lines of the Brillouin zone. Our results for the final impact ionization rates along τ — X and τ —L directions for GaAs show a strong anisotropy imposed by energy and momentum conservation and related to the use of a realistic and accurate sX-LDA band structure.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

FIRST--PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB2 TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY

2010 ◽  
Vol 2010 (1) ◽  
pp. 97-103 ◽  
Author(s):  
Dianwu ZHOU ◽  
Shaohua XU ◽  
Fuquan ZHANG ◽  
Ping PENG ◽  
Jinshui LIU
Keyword(s):  
Magnesium Alloy ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations

First-principles calculations of the local magnetic properties of face-centred cubic disordered Fe-Pd alloys

1993 ◽  
Vol 5 (30) ◽  
pp. 5343-5352 ◽  
Author(s):  
Cai-Jian Wang ◽  
Luo He-Lie ◽  
Zeng Zhi ◽  
Zheng-Qing-Qi
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations
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